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Molecule
8-Fluoro-1,3,4,5-Tetrahydro-6H-Pyrrolo[4,3,2-Ef][2]Benzazepin-6-One
CAS: 1408282-26-7 · C11H9FN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1408282-26-7
- Molecular Formula
- C11H9FN2O
- Molecular Mass
- 204.20 g/mol
Identifiers
CAS Registry Number
1408282-26-7
SMILES
OC1=NCCc2c[nH]c3cc(F)cc1c23
InChI Key
XXKDRTXIEZBWPZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H9FN2O/c12-7-3-8-10-6(1-2-13-11(8)15)5-14-9(10)4-7/h3-5,14H,1-2H2,(H,13,15)
Names and Synonyms
- 8-Fluoro-1,3,4,5-Tetrahydro-6H-Pyrrolo[4,3,2-Ef][2]Benzazepin-6-One Synonym
- 6H-Pyrrolo[4,3,2-ef][2]benzazepin-6-one, 8-fluoro-1,3,4,5-tetrahydro- Synonym
- 8-Fluoro-1,3,4,5-tetrahydro-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.20 g/mol | CAS Common Chemistry |
| 204.20399999999998 g/mol | RDKit | |
| 204.204 g/mol | RDKit | |
| 205.212 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NCCC2=CNC3=CC(F)=CC1=C32 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9FN2O/c12-7-3-8-10-6(1-2-13-11(8)15)5-14-9(10)4-7/h3-5,14H,1-2H2,(H,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=XXKDRTXIEZBWPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8-Fluoro-1,3,4,5-tetrahydro-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.38 Ų | RDKit |
| 44.59 Ų | chempirical lib | |
| LogP | 2.1677 | RDKit |
| Molar Refractivity | 55.99350000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 204.069891128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 204.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9FN2O.
